(2S,3R,4R,5R)-9-methyl-10-(3-propylphenyl)-7-[(3-propylphenyl)methyl]decane-1,2,3,4,5,6-hexol

C30H46O6 — CID 141460159

IUPAC(2S,3R,4R,5R)-9-methyl-10-(3-propylphenyl)-7-[(3-propylphenyl)methyl]decane-1,2,3,4,5,6-hexol
SMILESCCCc1cccc(CC(C)CC(Cc2cccc(CCC)c2)C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)c1
InChIInChI=1S/C30H46O6/c1-4-8-21-10-6-12-23(16-21)14-20(3)15-25(18-24-13-7-11-22(17-24)9-5-2)27(33)29(35)30(36)28(34)26(32)19-31/h6-7,10-13,16-17,20,25-36H,4-5,8-9,14-15,18-19H2,1-3H3/t20?,25?,26-,27?,28+,29+,30-/m0/s1
InChIKeyBNHDPOAXCLVHKA-WSBONATHSA-N
MW502.69 g/mol
LogP2.82
Rot. Bonds16

About (2S,3R,4R,5R)-9-methyl-10-(3-propylphenyl)-7-[(3-propylphenyl)methyl]decane-1,2,3,4,5,6-hexol

(2S,3R,4R,5R)-9-methyl-10-(3-propylphenyl)-7-[(3-propylphenyl)methyl]decane-1,2,3,4,5,6-hexol (PubChem CID 141460159) has the molecular formula C30H46O6 and a molecular weight of 502.69 g/mol. Its IUPAC name is (2S,3R,4R,5R)-9-methyl-10-(3-propylphenyl)-7-[(3-propylphenyl)methyl]decane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-9-methyl-10-(3-propylphenyl)-7-[(3-propylphenyl)methyl]decane-1,2,3,4,5,6-hexol
PubChem CID141460159
Molecular FormulaC30H46O6
Molecular Weight502.69 g/mol
Exact Mass502.33
IUPAC Name(2S,3R,4R,5R)-9-methyl-10-(3-propylphenyl)-7-[(3-propylphenyl)methyl]decane-1,2,3,4,5,6-hexol
SMILESCCCc1cccc(CC(C)CC(Cc2cccc(CCC)c2)C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)c1
InChIInChI=1S/C30H46O6/c1-4-8-21-10-6-12-23(16-21)14-20(3)15-25(18-24-13-7-11-22(17-24)9-5-2)27(33)29(35)30(36)28(34)26(32)19-31/h6-7,10-13,16-17,20,25-36H,4-5,8-9,14-15,18-19H2,1-3H3/t20?,25?,26-,27?,28+,29+,30-/m0/s1
InChIKeyBNHDPOAXCLVHKA-WSBONATHSA-N
XLogP2.82
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.69
LogP ≤ 52.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5R)-9-methyl-10-(3-propylphenyl)-7-[(3-propylphenyl)methyl]decane-1,2,3,4,5,6-hexol with MolForge

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Related Compounds

(2S,3R,4R,5R)-10-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]-9-methyldecane-1,2,3,4,5,6-hexol
CID 141459539
(2S,3R,4R,5R)-10-(2-fluorophenyl)-7-[(2-fluorophenyl)methyl]-9-methyldecane-1,2,3,4,5,6-hexol
CID 141459937
(2S,3R,4R,5R)-10-(2,3-dimethoxyphenyl)-7-[(2,3-dimethoxyphenyl)methyl]-9-methyldecane-1,2,3,4,5,6-hexol
CID 141459582
1-(2-hydroperoxypropyl)-3-propylbenzene
CID 88531628
3-methyl-4-(3-propylphenyl)butan-2-one
CID 126489202
(2S,3R,4R,5R)-9-methyl-10-(2,3,5-trifluorophenyl)-7-[(2,3,5-trifluorophenyl)methyl]decane-1,2,3,4,5,6-hexol
CID 141459816
1,3-bis[(2S)-2-methylbutyl]benzene
CID 102208674
(2S,4R,6S)-2,4,6-trimethyl-7-phenylheptan-1-ol
CID 15830826
5-(3-bromophenyl)-4-methylpentan-2-ol
CID 64719451
1-(3-ethylphenyl)propan-2-ol
CID 85092525
N-[(3-propylphenyl)methyl]ethanamine
CID 59900553
3,5,5-trimethyl-1-(3-propylphenyl)hexan-1-ol
CID 115838115

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-9-methyl-10-(3-propylphenyl)-7-[(3-propylphenyl)methyl]decane-1,2,3,4,5,6-hexol?
The IUPAC name of (2S,3R,4R,5R)-9-methyl-10-(3-propylphenyl)-7-[(3-propylphenyl)methyl]decane-1,2,3,4,5,6-hexol (CID 141460159) is (2S,3R,4R,5R)-9-methyl-10-(3-propylphenyl)-7-[(3-propylphenyl)methyl]decane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2S,3R,4R,5R)-9-methyl-10-(3-propylphenyl)-7-[(3-propylphenyl)methyl]decane-1,2,3,4,5,6-hexol?
The canonical SMILES for (2S,3R,4R,5R)-9-methyl-10-(3-propylphenyl)-7-[(3-propylphenyl)methyl]decane-1,2,3,4,5,6-hexol is CCCc1cccc(CC(C)CC(Cc2cccc(CCC)c2)C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)c1.
What is the InChIKey of (2S,3R,4R,5R)-9-methyl-10-(3-propylphenyl)-7-[(3-propylphenyl)methyl]decane-1,2,3,4,5,6-hexol?
The InChIKey is BNHDPOAXCLVHKA-WSBONATHSA-N. The full InChI is InChI=1S/C30H46O6/c1-4-8-21-10-6-12-23(16-21)14-20(3)15-25(18-24-13-7-11-22(17-24)9-5-2)27(33)29(35)30(36)28(34)26(32)19-31/h6-7,10-13,16-17,20,25-36H,4-5,8-9,14-15,18-19H2,1-3H3/t20?,25?,26-,27?,28+,29+,30-/m0/s1.
What are the key properties of (2S,3R,4R,5R)-9-methyl-10-(3-propylphenyl)-7-[(3-propylphenyl)methyl]decane-1,2,3,4,5,6-hexol?
(2S,3R,4R,5R)-9-methyl-10-(3-propylphenyl)-7-[(3-propylphenyl)methyl]decane-1,2,3,4,5,6-hexol has a molecular weight of 502.69 g/mol, XLogP of 2.82, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-9-methyl-10-(3-propylphenyl)-7-[(3-propylphenyl)methyl]decane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 141460159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).